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vol. 31, No. 7, 2020, p. 1335-1550

 

In vitro and in silico larvicidal activity of pyrimidine derivatives decreases by an electron-withdrawing group in R1 and increases when it is replaced by an aromatic ring activator group. QSAR models using MLR and PLS with descriptors generated from Dragon and VolSurf+ confirmed that the three-dimensional structure of molecules, steric properties, hydrophobic polar surface area, log partition (logP) and a simple pattern of substituent groups in the pyrimidine derivatives are responsible for the larvicidal activity of the pyrimidine derivatives. Details are presented in the Article Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti by Zenaide S. Monte, Daniela M. A. F. Navarro, Júlio C. R. O. F. Aguiar, Jessica S. Nascimento, Marcus T. Scotti, Luciana Scotti, Renata P. C. Barros, Aline C. S. Santos, Valéria R. A. Pereira, Emerson P. S. Falcão and Sebastião J. Melo on page 1531.


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J. Braz. Chem. Soc. 2020, 31(7), 1531-1540

Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti

Zenaide S. Monte ; Daniela M. A. F. Navarro; Júlio C. R. O. F. Aguiar; Jessica S. Nascimento; Marcus T. Scotti ; Luciana Scotti; Renata P. C. Barros; Aline C. S. Santos; Valéria R. A. Pereira; Emerson P. S. Falcão; Sebastião J. Melo

How to cite this article

In vitro and in silico larvicidal activity of pyrimidine derivatives decreases by an electron-withdrawing group in R1 and increases when it is replaced by an aromatic ring activator group. QSAR models using MLR and PLS with descriptors generated from Dragon and VolSurf+ confirmed that the three-dimensional structure of molecules, steric properties, hydrophobic polar surface area, log partition (logP) and a simple pattern of substituent groups in the pyrimidine derivatives are responsible for the larvicidal activity of the pyrimidine derivatives. Details are presented in the Article Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti by Zenaide S. Monte, Daniela M. A. F. Navarro, Júlio C. R. O. F. Aguiar, Jessica S. Nascimento, Marcus T. Scotti, Luciana Scotti, Renata P. C. Barros, Aline C. S. Santos, Valéria R. A. Pereira, Emerson P. S. Falcão and Sebastião J. Melo on page 1531.

https://dx.doi.org/10.21577/0103-5053.20200039

Published online: March 11, 2020
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Articles J. Braz. Chem. Soc. 2020, 31(7), 1335-1344

Synthesis, Characterization and in vitro, in vivo and in silico Anti-Inflammatory Studies of the Novel Hybrid Based on Ibuprofen and 3-Hydroxy-Copalic Acid Isolated from Copaiba Oil (Copaifera multijuga)

Fábio C. de Souza; Larissa F. Brito; Marcos T. Silva; Michelle A. Sugimoto; Ana Cristina S. Pinto; Patrícia D. O. de Almeida; Rodrigo O. S. Souza; Renyer A. Costa; Fernanda Guilhon-Simplicio ; Almir G. Wanderley; Kelson M. T. de Oliveira; Lirlândia P. Sousa; Valdir F. da Veiga-Junior ; Emerson S. Lima

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Pleurisy inhibition and gastroprotective in vivo effects, in vitro cytotoxicity, inhibition of tumor necrosis factor (TNF) and in silico assays (docking with enzyme cyclooxygenase (COX)) were performed to the novel hybrid of ibuprofen and 3-hydroxy-copalic acid isolated from copaiba oil.

https://dx.doi.org/10.21577/0103-5053.20190266

Published online: November 26, 2019

 

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J. Braz. Chem. Soc. 2020, 31(7), 1345-1351

Nanostructured Lipid Carriers Loaded with 17-α-Estradiol Accumulate into Hair Follicles

Jeanifer Caverzan ; Marcelo B. de Jesus ; Nelson Durán

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Nanostructured lipid carriers loaded with 17-α-estradiol in skin application accumulate into the hair follicle.

https://dx.doi.org/10.21577/0103-5053.20200018

Published online: February 4, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1352-1361

New Heteroleptic RuII/Diphosphine Complexes with Cytotoxicity against Human Breast and Murine Ascitic Sarcoma 180 Tumor Cells

Benedicto A. V. Lima; Rodrigo S. Corrêa ; Angélica E. Graminha; Jaldyr J. G. Varela Júnior; Albérico B. F. da Silva; Javier Ellena; Thales E. M. Silva; Alzir A. Batista

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RuII/diphosphine-based complexes are cytotoxic against tumor cells.

https://dx.doi.org/10.21577/0103-5053.20200020

Published online: February 5, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1362-1369

Furfural Hydrodeoxygenation over a Ruthenium-Based Bifunctional Catalyst in the Presence of a Direct Source of H2

Adriano F. de Sousa; Elisane Longhinotti ; Antoninho Valentini; Izaura C. N. Diógenes

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Chromatographic monitoring of the kinetic isotope effect on the furfural conversion to 2-methylfuran over a Ru/RuOx/C catalyst indicated the hydrodeoxygenation occurs through a two-step mechanism comprising of an initial metal-mediated hydrogenation followed by hydrogenolysis via ring activation.

https://dx.doi.org/10.21577/0103-5053.20200021

Published online: February 6, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1370-1382

Understanding Solvent/Bixin Interactions by Raman Spectroscopy

Lenize F. Maia; Isabela M. R. Rimulo; Vanessa E. de Oliveira; Júlio A. F. Arvellos; Luiz A. S. Costa ; Howell G. M. Edwards; Luiz F. C. de Oliveira

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Raman spectroscopy data of bixin in different solvents are used in order to understand the behavior of the main vibrational modes.

https://dx.doi.org/10.21577/0103-5053.20200022

Published online: February 6, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1383-1391

Production of Furanic Compounds and Organic Acids from Brazilian Pequi (Caryocar brasiliensis Camb.) Residues Using Green Chemistry

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Evaluation of pequi bark (Caryocar brasiliensis Camb.), a typical Brazilian cerrado biomass, as potential biomass in the production of different chemical platforms in the biorefinery context.

https://dx.doi.org/10.21577/0103-5053.20200023

Published online: February 6, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1392-1400

Hopfield Neural Network-Based Algorithm Applied to Differential Scanning Calorimetry Data for Kinetic Studies in Polymorphic Conversion

Bárbara C. R. Araujo; Felipe S. Carvalho; Maria Betânia F. Marques; João Pedro Braga; Rita C. O. Sebastião

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Neural networks treat differential scanning calorimetry (DSC) data with better precision than conventional algorithms.

https://dx.doi.org/10.21577/0103-5053.20200024

Published online: February 11, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1401-1412

High Conversion of Palm Olein to Ethyl Esters Using a Strong Anion Exchange Resin: Study of the Operational Parameters

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Study of optimal parameters for the ethanolysis reaction taking into account the influence of the heterogeneous catalyst pretreatment on the conversion results.

https://dx.doi.org/10.21577/0103-5053.20200025

Published online: February 11, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1413-1423

Application of a Chemometric Method to Interpret Spectrophotometric Data Obtained for Degradation of an Organic Dye in Water Using Manganese Oxide

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The multivariate curve resolution-alternating least squares (MCR-ALS) extract and recover overlapping information provided by UV-Vis spectroscopy. The extracted information shows rapid N-demethylations and oxidative processes of the methylene blue molecule leading to thionine formation and other byproducts. Subsequent mineralization of these compounds occurs slowly.

https://dx.doi.org/10.21577/0103-5053.20200026

Published online: February 14, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1424-1433

Mango (Mangifera indica) Aroma Discriminate Cultivars and Ripeness Stages

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The "Tommy Atkins", "palmer", "espada" and "Carlota" mango's cultivars have different odors in green and ripe stages that are characterized by profiles of their volatiles compounds, and as demonstrated in the principal component analysis (PCA) score plot, the discrimination of the four mango varieties was found through analyses by headspace solid-phase microextraction gas chromatography mass spectrometry (HS-SPME/GC-MS).

https://dx.doi.org/10.21577/0103-5053.20200027

Published online: February 17, 2020

 

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A Comparative Study on the Groebke-Blackburn-Bienaymé Three-Component Reaction Catalyzed by Rare Earth Triflates under Microwave Heating

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https://dx.doi.org/10.21577/0103-5053.20200028

Published online: February 19, 2020

 

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Total access: 2476


J. Braz. Chem. Soc. 2020, 31(7), 1445-1452

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Evaluation of metal concentrations in litter from Caatinga regions in southwest Bahia, Brazil.

https://dx.doi.org/10.21577/0103-5053.20200029

Published online: February 26, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1453-1460

Fast Verification of Buffalo's Milk Authenticity by Mid-Infrared Spectroscopy, Analytical Measurements and Multivariate Calibration

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https://dx.doi.org/10.21577/0103-5053.20200030

Published online: February 27, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1461-1466

Two Years Monitoring of Ethyl Carbamate in Sugar Cane Spirit from Brazilian Distilleries

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Monitoring of ethyl carbamate in sugar cane spirit from industrial distilleries in Brazil by electrospray ionization mass spectrometry (ESI-MS/MS).

https://dx.doi.org/10.21577/0103-5053.20200031

Published online: February 27, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1467-1474

Simultaneous Quantification of Plasma Catecholamines and Metanephrines by LC‑MS/MS

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https://dx.doi.org/10.21577/0103-5053.20200033

Published online: March 4, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1475-1484

Chemical Prospection of Qualea grandiflora Mart. Fruit and Stem Extracts and Their in vitro and in vivo Antiplasmodial Activity

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Using ultra-high-performance liquid chromatography (UHPLC) coupled with high-resolution mass spectrometry (LC-HRMS) for chemical fingerprint of Q. grandiflora fruits and stems with antiplasmodial activity.

https://dx.doi.org/10.21577/0103-5053.20200034

Published online: March 4, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1485-1491

Voltammetric Determination of Free and Total Manganese in Tea Infusions

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A novel analytical procedure for free and total manganese determination.

https://dx.doi.org/10.21577/0103-5053.20200035

Published online: March 5, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1492-1508

Evaluation and Geostatistical Study of Toxicological Risk by Water Ingestion with Al, Ba, Fe and Pb in Communities Close to Industrial Areas in the Brazilian Amazon

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Non-carcinogenic risk and hazard index associated with the consumption of water contaminated with lead in children from communities near industrial areas in the Brazilian Amazon.

https://dx.doi.org/10.21577/0103-5053.20200036

Published online: March 9, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1509-1517

A Choline Chloride-Ethylene Glycol Deep Eutectic Solvent Based on Magnetic Polydopamine with Preconcentration and Determination for Sulfonylurea Herbicides in Water Samples

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https://dx.doi.org/10.21577/0103-5053.20200037

Published online: March 10, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1518-1530

Combined Analytical Py-GC-MS, SEM, FTIR and 13C NMR for Investigating the Removal of Trace Metals from Aqueous Solutions by Biochar

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Biochar produced by pyrolysis of sugarcane bagasse had good removal efficiency of CuII, CdII, CrIII, NiII, PbII and ZnII ions from aqueous solutions.

https://dx.doi.org/10.21577/0103-5053.20200038

Published online: March 11, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1531-1540

Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti

Zenaide S. Monte ; Daniela M. A. F. Navarro; Júlio C. R. O. F. Aguiar; Jessica S. Nascimento; Marcus T. Scotti ; Luciana Scotti; Renata P. C. Barros; Aline C. S. Santos; Valéria R. A. Pereira; Emerson P. S. Falcão; Sebastião J. Melo

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3D molecular fields calculated with water (cyan) hydrophilic regions and probe (green) lipophilic regions for compounds 3d and 5d.

https://dx.doi.org/10.21577/0103-5053.20200039

Published online: March 11, 2020

 

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J. Braz. Chem. Soc. 2020, 31(7), 1541-1550

Synthesis, Characterization and Antimicrobial Activities of Pentacyclic Oxadiazadiborinanes

Patrick T. Gormley; Stephen J. Geier; Christopher M. Vogels; B. Ninh Khuong; Tyson J. MacCormack; Jason D. Masuda; Stephen A. Westcott

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We have prepared a family of substituted pentacyclic oxadiazadiborinane derivatives from the condensation of carbohydrazide with ortho-formylphenyl boronic acid derivatives containing various chemical and physical properties. All new complexes have been characterized fully and their antimicrobial activities examined using chitosan films.

https://dx.doi.org/10.21577/0103-5053.20200040

Published online: March 13, 2020

 

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Online version ISSN 1678-4790 Printed version ISSN 0103-5053
Journal of the Brazilian Chemical Society
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